GENERAL INFO

Title: ametryn_CONF13_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403256
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H17N5S
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1025.44994926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4424 -2.6184 0.5242 3.6189

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5331 -90.3877 -102.2268 -9.0218 -0.2733 0.1166

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Energies

Energy Value Units
SCF Done: -1025.44994926 Eh
Zero-point correction 0.267586 Eh
Thermal correction to Energy 0.284641 Eh
Thermal correction to Enthalpy 0.285586 Eh
Thermal correction to Gibbs Free Energy 0.221925 Eh
Sum of electronic and zero-point Energies -1025.182363 Eh
Sum of electronic and thermal Energies -1025.165308 Eh
Sum of electronic and thermal Enthalpies -1025.164364 Eh
Sum of electronic and thermal Free Energies -1025.228024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4424 -2.6184 0.5242 3.6189

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5331 -90.3877 -102.2268 -9.0218 -0.2733 0.1166

JOB |

Energies

Energy Value Units
SCF Done: -1025.44994926 Eh

Energy Value Units
HF -1025.4499493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4424 -2.6184 0.5242 3.6189

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5331 -90.3877 -102.2268 -9.0218 -0.2733 0.1166

JOB |

Energies

Energy Value Units
SCF Done: -1025.44994926 Eh

Energy Value Units
HF -1025.4499493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4424 -2.6184 0.5242 3.6189

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5331 -90.3877 -102.2268 -9.0218 -0.2733 0.1166

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -1025.49949130 Eh

Energy Value Units
HF -1025.4994913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3857 -2.5707 0.4887 3.5411

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4434 -89.8976 -101.8847 -8.8466 -0.2823 0.1391

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